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CHEMBRIDGE-ZINC04866732

 MMsINC code: MMs00805494
Type: Neutral
Formula: C23H29NO3
SMILES:   O(CCOCC)c1cc(ccc1)C(=O)NC(C1CCCC1)c1ccccc1
InChI:   InChI=1/C23H29NO3/c1-2-26-15-16-27-21-14-8-13-20(17-21)23(25)24-22(19-11-6-7-12-19)18-9-4-3-5-10-18/h3-5,8-10,13-14,17,19,22H,2,6-7,11-12,15-16H2,1H3,(H,24,25)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.489 g/mol  logS: -5.47829  SlogP: 4.8587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637107  Sterimol/B1: 2.76376  Sterimol/B2: 4.37894  Sterimol/B3: 5.27392
  Sterimol/B4: 7.07041  Sterimol/L: 19.1883 
 
 Surface and Volume Properties
  Accessible surface: 704.085  Positive charged surface: 489.891  Negative charged surface: 214.194  Volume: 383.625
  Hydrophobic surface: 644.242  Hydrophilic surface: 59.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.